==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-JAN-08 3BVA . COMPND 2 MOLECULE: PROTEASE (RETROPEPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR F.LIU,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9921.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A P 0 0 82 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.9 -0.1 39.0 18.1 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.981 360.0-160.9-107.4 123.4 -0.1 36.8 21.1 3 3 A I E -A 197 0A 30 194,-3.4 194,-2.5 -2,-0.5 2,-0.1 -0.942 3.0-152.1-112.5 114.7 0.9 33.3 20.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.341 13.6-132.6 -77.1 168.4 0.0 30.4 22.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.166 74.0 108.2-119.1 20.6 2.2 27.3 22.5 6 6 A W S S+ 0 0 172 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.827 92.8 24.5 -63.9 -30.4 -0.4 24.5 22.4 7 7 A K S S- 0 0 159 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.817 110.6 -71.8-125.4 167.0 0.7 23.9 18.8 8 8 A R - 0 0 147 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.379 51.7-117.6 -58.4 135.1 3.9 24.6 16.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.532 48.4 169.6 -83.9 84.3 4.3 28.4 16.4 10 10 A L E +D 23 0B 76 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.779 6.6 175.2 -98.0 135.7 4.2 28.5 12.6 11 11 A V E -D 22 0B 18 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.929 33.3-104.7-133.3 163.5 3.9 31.6 10.6 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.722 38.7-174.2 -86.9 137.4 4.0 32.7 7.0 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.851 18.8-144.9-124.8 159.8 7.1 34.4 5.8 14 14 A K E +DE 19 65B 102 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.995 29.5 159.5-126.1 123.8 8.1 36.1 2.6 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.3 -2,-0.4 49,-0.1 -0.992 66.4 -1.8-145.6 133.6 11.8 35.8 1.5 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.822 129.6 -57.4 57.9 29.1 13.4 36.2 -1.8 17 17 A G T 3 S+ 0 0 75 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.493 116.8 112.2 76.8 6.8 9.9 36.8 -3.4 18 18 A Q E < -D 15 0B 84 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.904 63.2-134.5-114.4 141.7 8.7 33.5 -2.1 19 19 A L E +D 14 0B 133 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.753 34.6 165.0 -88.9 135.0 6.1 32.6 0.6 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.924 36.1-118.6-140.8 163.0 7.1 29.9 3.0 21 21 A E E -D 12 0B 124 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.884 37.4-179.4-102.0 141.1 5.9 28.6 6.4 22 22 A A E -D 11 0B 2 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.987 27.4-117.6-145.4 155.0 8.5 28.8 9.3 23 23 A L E -Df 10 84B 17 60,-2.8 62,-2.8 -2,-0.3 2,-0.7 -0.763 22.6-132.5 -93.4 123.2 8.8 27.9 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.697 34.4-173.4 -75.5 111.1 9.3 30.8 15.5 25 25 A N > + 0 0 3 60,-2.8 3,-1.9 -2,-0.7 62,-0.3 -0.848 28.0 179.1-124.4 95.4 12.2 29.2 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.673 86.8 64.8 -65.6 -17.6 13.5 30.9 20.6 27 27 A G T 3 S+ 0 0 0 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.338 88.2 83.3 -83.6 4.4 16.0 28.0 20.8 28 28 A A < - 0 0 0 -3,-1.9 59,-3.0 57,-0.2 60,-0.2 -0.943 57.4-163.7-113.6 129.0 17.7 29.0 17.6 29 29 A D S S+ 0 0 39 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.834 79.0 34.0 -67.8 -36.0 20.4 31.6 17.5 30 30 A D S S- 0 0 35 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.745 82.9-109.1-124.1 163.2 20.1 31.9 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.828 33.4-170.3 -97.5 129.0 17.5 31.7 11.0 32 32 A V E -gH 76 84B 0 52,-1.9 52,-3.1 -2,-0.4 2,-0.3 -0.991 3.4-175.1-132.8 123.5 17.7 28.7 8.8 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.877 30.1-104.1-120.9 146.8 15.7 28.1 5.5 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.133 68.4 -53.3 -60.5 162.1 15.5 25.2 3.2 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.100 79.4 132.5 -52.7 130.7 17.3 25.3 -0.1 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.955 56.0 -92.8-164.8 162.3 16.5 28.4 -2.2 37 37 A S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.715 40.6 177.2 -84.7 141.5 18.4 31.0 -4.1 38 38 A L - 0 0 12 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.968 28.9-104.8-136.5 154.8 19.4 34.3 -2.4 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.401 71.0 23.1 -77.9 158.2 21.4 37.3 -3.7 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.174 94.0 -34.6 91.0-175.4 24.9 38.2 -2.8 41 41 A R - 0 0 234 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.322 55.3-167.1 -73.1 157.6 28.0 36.5 -1.5 42 42 A W E -I 59 0B 134 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.959 10.5-156.3-141.7 164.4 27.9 33.6 0.9 43 43 A K E -I 58 0B 124 15,-1.5 15,-2.9 -2,-0.3 2,-0.1 -0.987 30.1-102.8-139.7 149.6 30.2 31.7 3.2 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.402 38.4 177.0 -75.6 150.4 29.9 28.2 4.6 45 45 A K E -I 56 0B 80 11,-2.1 11,-2.8 -2,-0.1 2,-0.4 -0.982 23.6-139.3-144.9 151.8 28.9 27.5 8.1 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.967 22.0-172.5-111.8 133.0 28.2 24.5 10.3 47 47 A I E -I 54 0B 2 7,-2.4 7,-2.4 -2,-0.4 2,-0.3 -0.965 5.4-164.3-127.4 142.6 25.3 24.6 12.7 48 48 A G E +I 53 0B 0 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.810 24.5 125.2-128.9 164.4 24.4 22.1 15.3 49 49 A G E > -I 52 0B 4 3,-1.7 3,-2.3 -2,-0.3 2,-0.1 -0.873 69.4 -1.0-179.0-149.6 21.7 20.9 17.6 50 50 A I T 3 S+ 0 0 11 1,-0.3 101,-2.3 -2,-0.3 102,-0.7 -0.414 133.2 21.1 -61.3 131.3 19.8 17.7 18.3 51 51 A G T 3 S- 0 0 29 128,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.408 120.5 -92.5 88.9 -3.8 21.2 15.1 16.0 52 52 A G E < -I 49 0B 27 -3,-2.3 -3,-1.7 100,-0.1 2,-0.3 -0.745 65.7 -23.8 103.3-149.0 24.5 16.9 15.3 53 53 A F E -I 48 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.759 37.4-166.1-113.7 152.0 25.5 19.4 12.6 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.955 26.0-119.6-129.6 152.9 24.5 20.4 9.0 55 55 A K E +I 46 0B 149 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.784 38.4 172.3 -92.0 134.2 26.4 22.5 6.5 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.851 33.5-112.7-134.4 166.2 24.7 25.7 5.3 57 57 A R E -IJ 44 77B 52 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.927 27.8-142.7-100.1 131.4 25.4 28.8 3.3 58 58 A Q E -IJ 43 76B 36 -15,-2.9 -15,-1.5 -2,-0.5 2,-0.4 -0.877 18.6-176.8 -98.5 118.3 25.4 32.1 5.2 59 59 A Y E -IJ 42 75B 12 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.931 13.5-146.8-111.6 135.6 23.9 35.1 3.3 60 60 A D E + 0 0 88 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.618 67.6 20.0 -99.9 157.8 24.0 38.5 4.9 61 61 A Q E S+ 0 0 140 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.876 75.6 162.3 57.6 45.4 21.6 41.5 4.8 62 62 A I E - J 0 73B 10 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.818 32.4-136.3 -98.3 130.8 18.5 39.5 3.7 63 63 A I E + J 0 72B 110 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.687 25.2 178.8 -87.6 141.0 15.1 41.0 4.1 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.994 23.4-145.7-140.3 138.9 12.4 38.9 5.4 65 65 A E E -EJ 14 70B 54 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.6 -0.948 19.6-167.5-105.2 121.8 8.7 39.6 6.1 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.1 -2,-0.5 -53,-0.2 -0.952 71.0 -30.0-115.8 111.0 7.6 37.5 9.2 67 67 A A T 3 S- 0 0 41 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.871 129.1 -45.7 46.4 42.1 3.8 37.4 9.8 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.436 117.4 112.1 86.8 -0.8 3.7 40.9 8.2 69 69 A H E < - J 0 66B 65 -3,-2.1 -3,-3.1 2,-0.0 2,-0.2 -0.923 60.6-137.6-110.4 122.1 6.6 42.4 10.1 70 70 A K E + J 0 65B 151 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.531 28.8 165.6 -84.7 144.3 9.8 43.3 8.1 71 71 A A E - J 0 64B 9 -7,-2.5 -7,-2.9 -2,-0.2 2,-0.4 -0.980 21.8-147.3-149.0 156.8 13.2 42.5 9.4 72 72 A I E + J 0 63B 72 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.987 39.8 103.2-128.5 142.3 16.7 42.3 7.9 73 73 A G E - 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